picarbutrazox_E_CONF366_gas

Title:	picarbutrazox_E_CONF366_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401470
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H23N7O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

53
picarbutrazox_E_CONF366_gas
O	-5.944382	0.121619	1.694636
O	1.769838	-0.146086	0.205584
O	-5.569775	-1.514686	0.176276
N	-3.871993	-0.398109	1.222242
N	-1.620183	-0.377330	1.074174
N	2.747624	0.142041	-2.495582
N	2.865298	0.533600	0.607754
N	4.360583	-1.171990	-1.990028
N	2.916498	-0.695744	-3.508256
N	3.876808	-1.470817	-3.194308
C	-7.393702	0.079420	1.638948
C	-7.803933	1.162321	2.629746
C	-7.897120	0.433297	0.244512
C	-7.916381	-1.275213	2.102205
C	-5.184510	-0.679933	0.953662
C	-2.735681	-0.964037	0.663857
C	-0.451561	-0.812361	0.626333
C	3.801832	0.524836	-0.258891
C	5.051948	1.240252	0.048128
C	0.743970	-0.088398	1.178138
C	-2.738105	-2.030748	-0.237045
C	3.646533	-0.165739	-1.552193
C	-0.336758	-1.866862	-0.266655
C	-1.511009	-2.470020	-0.693598
C	6.116331	1.245828	-0.850598
C	5.178552	1.947772	1.247167
C	7.277141	1.947673	-0.560113
C	6.337280	2.643370	1.531615
C	7.392569	2.648785	0.627468
C	1.711808	1.144459	-2.523115
H	-8.890437	1.227821	2.680872
H	-7.423673	2.139585	2.330293
H	-7.434245	0.944175	3.632187
H	-7.672887	-0.338368	-0.487590
H	-8.980016	0.559629	0.275617
H	-7.467256	1.375462	-0.098774
H	-9.001157	-1.225322	2.204340
H	-7.506973	-1.538475	3.078570
H	-7.684287	-2.072600	1.400663
H	-3.673900	0.346040	1.873456
H	0.471543	0.945834	1.403270
H	1.079830	-0.557408	2.109851
H	-3.655191	-2.490662	-0.564314
H	0.625707	-2.210897	-0.616100
H	-1.469998	-3.296117	-1.391313
H	6.059481	0.688278	-1.774645
H	4.360716	1.951939	1.954117
H	8.094593	1.938635	-1.268528
H	6.418988	3.186380	2.463795
H	8.298884	3.195270	0.852027
H	1.969759	1.952120	-1.843550
H	1.635708	1.538316	-3.532267
H	0.757774	0.715104	-2.225001

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C11	1.451003
O1	C15	1.330013
O2	N7	1.350462
O2	C20	1.414777
O3	C15	1.203981
N4	H40	1.008503
N4	C15	1.369036
N4	C16	1.386821
N5	C17	1.324949
N5	C16	1.325489
N6	C30	1.441705
N6	C22	1.338936
N6	N9	1.325108
N7	C18	1.276028
N8	C22	1.309239
N8	N10	1.331776
N9	N10	1.273380
C11	C13	1.524175
C11	C12	1.524023
C11	C14	1.524084
C12	H33	1.090479
C12	H31	1.089677
C12	H32	1.090557
C13	H36	1.091010
C13	H35	1.090684
C13	H34	1.087070
C14	H38	1.090968
C14	H37	1.090715
C14	H39	1.087131
C16	C21	1.396246
C17	C23	1.386571
C17	C20	1.502633
C18	C22	1.474328
C18	C19	1.472709
C19	C25	1.393072
C19	C26	1.397966
C20	H41	1.092949
C20	H42	1.095838
C21	C24	1.381001
C21	H43	1.076881
C23	C24	1.387424
C23	H44	1.080190
C24	H45	1.082093
C25	C27	1.387245
C25	H46	1.080720
C26	C28	1.381093
C26	H47	1.081042
C27	C29	1.383918
C27	H48	1.081740
C28	C29	1.389657
C28	H49	1.081894
C29	H50	1.081887
C30	H52	1.085957
C30	H51	1.086583
C30	H53	1.087841

Total SCF energy

	Value	Units
Total Energy	-1384.97155736	Eh
Nuclear Repulsion	2715.72955018	Eh
Electronic Energy	-4100.70110754	Eh
One Electron Energy	-7280.12722026	Eh
Two Electron Energy	3179.42611271	Eh
Potential Energy	-2764.26040570	Eh
Kinetic Energy	1379.28884834	Eh
Virial Ratio	2.00412003
Dispersion correction	-0.024759549	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.63502	37.23535	-1.39967
y	8.78616	-6.91580	1.87036
z	11.22695	-10.03984	1.18711
μ [Debye]			6.66055

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.97155736	Eh
Final Single Point Energy	-1384.99631691
Nuclear Repulsion	2715.72955018	Eh
Dispersion correction	-0.024759549	Eh

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